PuH_2分子的分析势能函数研究

Study on analytical potential energy function for PuH_2 molecule

在相对论有效原子实势近似下 ,用B3LYP密度泛函方法计算优化出PuH2 分子基态的结构参数 ,离解能和力常数。采用多体展式方法 ,导出PuH2 分子基态 (X7A1)的分析势能函数 ,获得的势能面正确地复现出PuH2 分子的平衡结构特征。

Using Gaussian94 program with B3LYP method, one equilibrium structure of the PuH 2 system has been optimized to be R PuH =0.216 91 nm, R HPu =0.216 91 nm, ∠HPuH=160.339 6°, dissociation energy D e =3.004 5 eV, harmonic frequencies ν 1(A 1) =293.414 0 cm -1 , ν 2(B 2) =1 209.271 5 cm -1 , ν 3(A 1) = 1 262.214 9 cm -1 . Analytical potential energy function for PuH 2 system was derived using many body expansion method.